MMsINC Database Search


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MMsINC code: MMs00891848

Type: Neutral
Formula: C₂₀H₂₁ClN₄O₂S

SMILES:

Clc1cc(NC(=O)c2sc3ncnc(N4CCCCC4)c3c2C)c(OC)cc1

InChI:

InChI=1/C20H21ClN4O2S/c1-12-16-18(25-8-4-3-5-9-25)22-11-23-20(16)28-17(12)19(26)24-14-10-13(21)6-7-15(14)27-2/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.915 kcal/mol

Physical Properties
Molecular Weight: 416.933 g/mol	logS: -6.61354	SlogP: 4.90432	Reactive groups: 0

Topological Properties
Globularity: 0.041422	Sterimol/B1: 3.65672	Sterimol/B2: 3.80782	Sterimol/B3: 5.31308
Sterimol/B4: 6.97409	Sterimol/L: 17.2419

Surface and Volume Properties
Accessible surface: 652.441	Positive charged surface: 413.854	Negative charged surface: 234.921	Volume: 372.875
Hydrophobic surface: 545.203	Hydrophilic surface: 107.238

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.